[1-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 641948
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)onc(c1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1onc(c1)C)CC=C(C)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)5-7-16(11-19)6-4-8-18(10-16)15(20)14-9-13(3)17-21-14/h5,9,19H,4,6-8,10-11H2,1-3H3
• InChIKey: PUQGCJGTPQECNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-methyl-1,2-oxazole-5-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(3-methyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2148681
• LogD (pH = 7.4): 1.2148691
• Log P: 1.2148691
• 摩尔折射率: 82.8288 cm^3
• 极化性: 30.84454 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.89
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4